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	hartrees
Energy at 0K	-286.590423
Energy at 298.15K	-286.599681
Nuclear repulsion energy	237.277872

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3513	3505	9.50
2	A	3035	3027	30.77
3	A	3022	3015	28.23
4	A	2988	2981	64.62
5	A	2975	2968	14.32
6	A	2965	2958	21.17
7	A	2907	2900	77.38
8	A	1735	1731	396.73
9	A	1509	1506	2.94
10	A	1476	1472	6.11
11	A	1452	1448	3.77
12	A	1402	1399	19.14
13	A	1330	1326	5.93
14	A	1305	1302	6.38
15	A	1266	1263	3.63
16	A	1227	1224	30.75
17	A	1197	1194	89.50
18	A	1178	1175	1.39
19	A	1161	1158	3.64
20	A	1069	1067	0.32
21	A	1034	1031	16.41
22	A	970	968	13.04
23	A	891	889	0.29
24	A	884	881	2.30
25	A	855	852	4.70
26	A	782	780	6.06
27	A	672	671	6.55
28	A	617	615	22.39
29	A	557	556	38.94
30	A	480	479	64.53
31	A	448	447	8.87
32	A	186	185	4.35
33	A	136	136	1.02

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	-1.103	-0.080
C2	0.918	0.003	-0.008
C3	-0.011	1.233	0.135
C4	-1.427	0.698	-0.185
C5	-1.338	-0.824	0.134
O6	2.142	-0.011	-0.037
H7	0.486	-2.038	-0.030
H8	0.072	1.599	1.172
H9	0.326	2.044	-0.522
H10	-2.226	1.190	0.385
H11	-1.648	0.833	-1.254
H12	-1.640	-1.038	1.176
H13	-1.968	-1.432	-0.531

	N1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13
N1		1.3850	2.3480	2.3555	1.4678	2.3271	1.0171	2.9776	3.1872	3.2902	2.8531	2.1368	2.1303
C2	1.3850		1.5480	2.4524	2.4067	1.2244	2.0856	2.1573	2.1865	3.3833	2.9706	3.0049	3.2656
C3	2.3480	1.5480		1.5477	2.4479	2.4924	3.3121	1.1024	1.0972	2.2293	2.1839	2.9824	3.3733
C4	2.3555	2.4524	1.5477		1.5578	3.6419	3.3417	2.2141	2.2364	1.0980	1.0998	2.2163	2.2248
C5	1.4678	2.4067	2.4479	1.5578		3.5775	2.1967	2.9891	3.3805	2.2156	2.1844	1.1059	1.1000
O6	2.3271	1.2244	2.4924	3.6419	3.5775		2.6168	2.8874	2.7849	4.5495	4.0688	4.1025	4.3770
H7	1.0171	2.0856	3.3121	3.3417	2.1967	2.6168		3.8519	4.1143	4.2360	3.7807	2.6411	2.5772
H8	2.9776	2.1573	1.1024	2.2141	2.9891	2.8874	3.8519		1.7698	2.4629	3.0708	3.1437	4.0312
H9	3.1872	2.1865	1.0972	2.2364	3.3805	2.7849	4.1143	1.7698		2.8400	2.4288	4.0312	4.1656
H10	3.2902	3.3833	2.2293	1.0980	2.2156	4.5495	4.2360	2.4629	2.8400		1.7748	2.4356	2.7898
H11	2.8531	2.9706	2.1839	1.0998	2.1844	4.0688	3.7807	3.0708	2.4288	1.7748		3.0674	2.3998
H12	2.1368	3.0049	2.9824	2.2163	1.1059	4.1025	2.6411	3.1437	4.0312	2.4356	3.0674		1.7827
H13	2.1303	3.2656	3.3733	2.2248	1.1000	4.3770	2.5772	4.0312	4.1656	2.7898	2.3998	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	106.233	N1	C2	O6	126.092
N1	C5	C4	102.213	N1	C5	H12	111.475
N1	C5	H13	111.315	C2	N1	C5	115.021
C2	N1	H7	119.733	C2	C3	C4	104.783
C2	C3	H8	107.786	C2	C3	H9	110.346
C3	C2	O6	127.669	C3	C4	C5	104.048
C3	C4	H10	113.752	C3	C4	H11	110.007
C4	C3	H8	112.239	C4	C3	H9	114.385
C4	C5	H12	111.492	C4	C5	H13	112.524
C5	N1	H7	123.237	C5	C4	H10	111.913
C5	C4	H11	109.351	H8	C3	H9	107.147
H10	C4	H11	107.710	H12	C5	H13	107.834

All results from a given calculation for C₄H₇NO (2-Pyrrolidinone)

using model chemistry: BLYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	N	-0.509
2	C	0.392
3	C	-0.496
4	C	-0.411
5	C	-0.229
6	O	-0.324
7	H	0.318
8	H	0.216
9	H	0.223
10	H	0.206
11	H	0.209
12	H	0.198
13	H	0.206

	x	y	z	Total
	-3.763	-0.745	0.334	3.850
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H7NO (2-Pyrrolidinone)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₄H₇NO (2-Pyrrolidinone)